@MOLECULE 76957822 41 41 1 SMALL USER_CHARGES @ATOM 1 S1 2.0360 4.0877 -0.1467 S.3 1 noname -0.1055 2 O1 -0.1102 0.9224 3.1947 O.3 1 noname -0.2785 3 O2 0.7929 2.2138 -2.0538 O.3 1 noname -0.2741 4 N1 -3.4757 -1.5226 1.6705 N.3 1 noname -0.3301 5 C1 -0.4136 0.4456 0.8900 C.2 1 noname -0.0177 6 C2 -1.2065 -0.7335 1.2256 C.3 1 noname 0.0259 7 C3 4.6023 4.8627 -0.6264 C.3 1 noname -0.0440 8 C4 1.0963 2.6906 0.2509 C.2 1 noname 0.0005 9 C5 0.1123 1.2405 1.9018 C.2 1 noname -0.0114 10 C6 3.7713 3.6271 -0.2747 C.3 1 noname -0.0019 11 C7 -0.1845 0.7732 -0.4413 C.2 1 noname -0.0189 12 C8 0.5705 1.8957 -0.7608 C.2 1 noname 0.0043 13 C9 6.0774 4.4712 -0.7352 C.3 1 noname -0.0554 14 C10 0.8673 2.3630 1.5822 C.2 1 noname -0.0034 15 C11 -2.6816 -0.3420 1.3344 C.3 1 noname -0.0035 16 C12 6.9084 5.7068 -1.0869 C.3 1 noname -0.0653 17 C13 0.9238 0.0652 3.6559 C.3 1 noname 0.0423 18 C14 -0.2410 3.0710 -2.5150 C.3 1 noname 0.0423 19 H1 -1.0868 -1.4858 0.4461 H 1 noname 0.0330 20 H2 -0.8674 -1.1403 2.1783 H 1 noname 0.0330 21 H3 4.2632 5.2695 -1.5791 H 1 noname 0.0275 22 H4 4.4826 5.6150 0.1532 H 1 noname 0.0275 23 H5 3.8910 2.8748 -1.0543 H 1 noname 0.0383 24 H6 4.1105 3.2203 0.6780 H 1 noname 0.0383 25 H7 -0.5704 0.1898 -1.1837 H 1 noname 0.0654 26 H8 6.1971 3.7189 -1.5148 H 1 noname 0.0264 27 H9 6.4165 4.0644 0.2175 H 1 noname 0.0264 28 H10 1.2532 2.9464 2.3247 H 1 noname 0.0663 29 H11 -3.0207 0.0648 0.3817 H 1 noname 0.0429 30 H12 -2.8013 0.4104 2.1140 H 1 noname 0.0429 31 H13 7.9592 5.4279 -1.1644 H 1 noname 0.0230 32 H14 6.5692 6.1136 -2.0396 H 1 noname 0.0230 33 H15 6.7887 6.4591 -0.3073 H 1 noname 0.0230 34 H16 -4.4610 -1.2611 1.7432 H 1 noname 0.1184 35 H17 -3.3634 -2.2280 0.9395 H 1 noname 0.1184 36 H18 0.7441 -0.1917 4.6999 H 1 noname 0.0535 37 H19 0.9369 -0.8441 3.0551 H 1 noname 0.0535 38 H20 1.8839 0.5735 3.5669 H 1 noname 0.0535 39 H21 -0.0614 3.3279 -3.5589 H 1 noname 0.0535 40 H22 -1.2011 2.5627 -2.4259 H 1 noname 0.0535 41 H23 -0.2541 3.9803 -1.9141 H 1 noname 0.0535 @BOND 1 1 8 1 2 1 10 1 3 2 9 1 4 2 17 1 5 3 12 1 6 3 18 1 7 4 15 1 8 4 34 1 9 4 35 1 10 5 6 1 11 5 9 1 12 5 11 2 13 6 15 1 14 6 19 1 15 6 20 1 16 7 10 1 17 7 13 1 18 7 21 1 19 7 22 1 20 8 12 2 21 8 14 1 22 9 14 2 23 10 23 1 24 10 24 1 25 11 12 1 26 11 25 1 27 13 16 1 28 13 26 1 29 13 27 1 30 14 28 1 31 15 29 1 32 15 30 1 33 16 31 1 34 16 32 1 35 16 33 1 36 17 36 1 37 17 37 1 38 17 38 1 39 18 39 1 40 18 40 1 41 18 41 1 @SUBSTRUCTURE 1 noname 1